N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 447188
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2[nH]ccc2)C1)Cc1ccc(cc1)OC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)OC)NC(=O)c1ccc[nH]1
• InChI: InChI=1S/C20H26N4O3/c1-3-21-20(26)18-11-15(23-19(25)17-5-4-10-22-17)13-24(18)12-14-6-8-16(27-2)9-7-14/h4-10,15,18,22H,3,11-13H2,1-2H3,(H,21,26)(H,23,25)/t15-,18-/m0/s1
• InChIKey: KSWNVCPJTAJHAS-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• 别名: (4S)-N-ethyl-1-(4-methoxybenzyl)-4-[(1H-pyrrol-2-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.775158
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.027238196
• LogD (pH = 7.4): 0.9958322
• Log P: 1.0445766
• 摩尔折射率: 103.6283 cm^3
• 极化性: 39.728886 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.89
• LOG S: -2.66
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 7